Dear all!
I am trying to use HSE to correct the band-gap (YAMBO has turned out quite
memory heavy for this system) and I am running in some problems on QE 6.1 on
the cluste (but not older version QE 5.x on my local machine) which seems to be
related to the new ACE algorithm for handling the exchange part; the error
message is
task # 2 from DPOTRF : error # 1 Cholesky failed in
aceupdate.
the exactly same input works without problems in the old QE versions where ACE
was not the default, I believe (according to T.A. Barnes et al. / Computer
Physics Communications 214 (2017) 52–58 ). So here is my simple question:
can I turn ace off?
I know there is a variable "use_ace" but I wanted to ask here before I break
something...
* Hybrid functionals: ACE is now the default for scf calculations (it wasn't
in 6.1 contrary to what previously stated in this file); it is disabled
for TD-DFPT. See variable "use_ace".
Thanks in advance for your time and help!
Chris
Christoph Wolf, dept. of Materials Science and Engineering, Seoul National
University, Korea
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